4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride

C9H12Cl2FN — CID 22072566

IUPAC4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc(CCl)cc1F.Cl
InChIInChI=1S/C9H11ClFN.ClH/c1-12(2)9-4-3-7(6-10)5-8(9)11;/h3-5H,6H2,1-2H3;1H
InChIKeyZEHDDWXQBDGZCY-UHFFFAOYSA-N
MW224.11 g/mol
LogP3.05
Rot. Bonds2

About 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride

4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride (PubChem CID 22072566) has the molecular formula C9H12Cl2FN and a molecular weight of 224.11 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride
PubChem CID22072566
Molecular FormulaC9H12Cl2FN
Molecular Weight224.11 g/mol
Exact Mass223.03
IUPAC Name4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc(CCl)cc1F.Cl
InChIInChI=1S/C9H11ClFN.ClH/c1-12(2)9-4-3-7(6-10)5-8(9)11;/h3-5H,6H2,1-2H3;1H
InChIKeyZEHDDWXQBDGZCY-UHFFFAOYSA-N
XLogP3.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.11
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride (CID 22072566) is 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride is CN(C)c1ccc(CCl)cc1F.Cl.
What is the InChIKey of 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride?
The InChIKey is ZEHDDWXQBDGZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN.ClH/c1-12(2)9-4-3-7(6-10)5-8(9)11;/h3-5H,6H2,1-2H3;1H.
What are the key properties of 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride?
4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride has a molecular weight of 224.11 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluoro-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 22072566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).